methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate

C22H28BrN3O5S — CID 158412868

IUPACmethyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(S(C)(=O)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C22H28BrN3O5S/c1-14(2)17(11-21(27)31-3)22(28)26-13-25(32(4,29)30)12-20(26)19-10-9-18(24-19)15-5-7-16(23)8-6-15/h5-9,14,17,20H,10-13H2,1-4H3/t17-,20-/m0/s1
InChIKeyQLNCTFQOXDKCNM-PXNSSMCTSA-N
MW526.45 g/mol
LogP2.90
Rot. Bonds7

About methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158412868) has the molecular formula C22H28BrN3O5S and a molecular weight of 526.45 g/mol. Its IUPAC name is methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate
PubChem CID158412868
Molecular FormulaC22H28BrN3O5S
Molecular Weight526.45 g/mol
Exact Mass525.09
IUPAC Namemethyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(S(C)(=O)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C22H28BrN3O5S/c1-14(2)17(11-21(27)31-3)22(28)26-13-25(32(4,29)30)12-20(26)19-10-9-18(24-19)15-5-7-16(23)8-6-15/h5-9,14,17,20H,10-13H2,1-4H3/t17-,20-/m0/s1
InChIKeyQLNCTFQOXDKCNM-PXNSSMCTSA-N
XLogP2.90
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate
CID 158067087
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 157200430
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 157297273
methyl (3S)-3-[(5S)-3-benzoyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
CID 157590612
tert-butyl (4S)-4-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]imidazolidine-1-carboxylate
CID 157590613
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-formylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 159844744
methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
CID 159844745
methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
CID 160646171

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate (CID 158412868) is methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CN(S(C)(=O)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is QLNCTFQOXDKCNM-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H28BrN3O5S/c1-14(2)17(11-21(27)31-3)22(28)26-13-25(32(4,29)30)12-20(26)19-10-9-18(24-19)15-5-7-16(23)8-6-15/h5-9,14,17,20H,10-13H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 526.45 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158412868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).